Computational Prediction of Dobutamine Redox Potential: Theoretical and Experimental Investigation

Publish Year: 1400
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:

JR_IJAC-8-2_002

تاریخ نمایه سازی: 8 اسفند 1400

Abstract:

Computational and experimental approach on standard redox potential of dobutamine was developed in aqueous media. A direct and indirect calibrated B۳LYP/۶-۳۱۱++G (d, p) method predicted the aqueous phase redox potential of dobutamine as ۰.۸۵۰ V Respectively. The electronic densities of dobutamine calculation at oxidation and reduction state in HOMO and LUMO proved that energies of dobutamine LUMO in oxidation form are lower than dobutamine LUMO in reduction. Therefore, the electron transfer from HOMO to LUMO in dobutamine oxidation form is easier than in dobutamine reduction form. The experimental E° was obtained using cyclic voltammetry at activated glassy carbon electrode as ۰.۷۹V versus SHE. The results show that there is a satisfactory agreement between the experimental and computational standard potential value of dobutamine. 

Authors

Reza Samimi

Department of Chemistry, Payam Noor University, P.O. Box ۱۹۳۹۵-۴۶۹۷, Tehran, Iran

Reza Mortazavi

Department of Agriculture, Payam Noor University, P.O. Box ۱۹۳۹۵-۴۶۹۷, Tehran, Iran

Simin Mansouri

Department of Statistics, Payam Noor University, P.O. Box ۱۹۳۹۵-۴۶۹۷, Tehran, Iran

Zohre Fathi

Department of Chemistry, Payam Noor University, P.O. Box ۱۹۳۹۵-۴۶۹۷, Tehran, Iran

Foroozan Hasanpour

Department of Chemistry, Payam Noor University, P.O. Box ۱۹۳۹۵-۴۶۹۷, Tehran, Iran

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